methyl 3-methyl-4-[[(2S,3S)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate

C34H45N3O6 — CID 118100924

IUPACmethyl 3-methyl-4-[[(2S,3S)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2[C@H](c3ccccc3)CCN2C(=O)C2CCC(C(C)NC(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C34H45N3O6/c1-21-20-26(32(40)42-6)16-17-28(21)36-30(38)29-27(24-10-8-7-9-11-24)18-19-37(29)31(39)25-14-12-23(13-15-25)22(2)35-33(41)43-34(3,4)5/h7-11,16-17,20,22-23,25,27,29H,12-15,18-19H2,1-6H3,(H,35,41)(H,36,38)/t22?,23?,25?,27-,29-/m0/s1
InChIKeyYPCLQTNYGUHFSQ-OPRVBQFHSA-N
MW591.75 g/mol
LogP5.82
Rot. Bonds7

About methyl 3-methyl-4-[[(2S,3S)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate

methyl 3-methyl-4-[[(2S,3S)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 118100924) has the molecular formula C34H45N3O6 and a molecular weight of 591.75 g/mol. Its IUPAC name is methyl 3-methyl-4-[[(2S,3S)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[[(2S,3S)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate
PubChem CID118100924
Molecular FormulaC34H45N3O6
Molecular Weight591.75 g/mol
Exact Mass591.33
IUPAC Namemethyl 3-methyl-4-[[(2S,3S)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2[C@H](c3ccccc3)CCN2C(=O)C2CCC(C(C)NC(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C34H45N3O6/c1-21-20-26(32(40)42-6)16-17-28(21)36-30(38)29-27(24-10-8-7-9-11-24)18-19-37(29)31(39)25-14-12-23(13-15-25)22(2)35-33(41)43-34(3,4)5/h7-11,16-17,20,22-23,25,27,29H,12-15,18-19H2,1-6H3,(H,35,41)(H,36,38)/t22?,23?,25?,27-,29-/m0/s1
InChIKeyYPCLQTNYGUHFSQ-OPRVBQFHSA-N
XLogP5.82
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-methyl-4-[[(2S,3S)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 2,5-difluoro-4-[[(2S,3R)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate
CID 118100799
5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118088680
3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118101030
[1-[1-[5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]ethenoxy]-2-methoxypropyl] propanoate
CID 118100765
5-[[(3S)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 130409726
ethyl 5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118100742
methyl 4-(1-cyclopentylethylamino)-3-methylbenzoate
CID 63445570
methyl 3-methyl-4-[(6-oxopiperidine-3-carbonyl)amino]benzoate
CID 112729169
methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 118089456
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate
CID 112547167
methyl 4-(cyclohex-3-ene-1-carbonylamino)-3-methylbenzoate
CID 42941653

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[[(2S,3S)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-methyl-4-[[(2S,3S)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate (CID 118100924) is methyl 3-methyl-4-[[(2S,3S)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[[(2S,3S)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-methyl-4-[[(2S,3S)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@@H]2[C@H](c3ccccc3)CCN2C(=O)C2CCC(C(C)NC(=O)OC(C)(C)C)CC2)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[[(2S,3S)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is YPCLQTNYGUHFSQ-OPRVBQFHSA-N. The full InChI is InChI=1S/C34H45N3O6/c1-21-20-26(32(40)42-6)16-17-28(21)36-30(38)29-27(24-10-8-7-9-11-24)18-19-37(29)31(39)25-14-12-23(13-15-25)22(2)35-33(41)43-34(3,4)5/h7-11,16-17,20,22-23,25,27,29H,12-15,18-19H2,1-6H3,(H,35,41)(H,36,38)/t22?,23?,25?,27-,29-/m0/s1.
What are the key properties of methyl 3-methyl-4-[[(2S,3S)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate?
methyl 3-methyl-4-[[(2S,3S)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 591.75 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[[(2S,3S)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 118100924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).